3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one

C24H18N2O4 — CID 73355346

IUPAC3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=NN(c2ccccc2)C(c2ccc(O)c(O)c2)C1
InChIInChI=1S/C24H18N2O4/c27-21-11-10-15(13-22(21)28)20-14-19(25-26(20)17-7-2-1-3-8-17)18-12-16-6-4-5-9-23(16)30-24(18)29/h1-13,20,27-28H,14H2
InChIKeyHROSMEJLZZYDJV-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.56
Rot. Bonds3

About 3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one

3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one (PubChem CID 73355346) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
PubChem CID73355346
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=NN(c2ccccc2)C(c2ccc(O)c(O)c2)C1
InChIInChI=1S/C24H18N2O4/c27-21-11-10-15(13-22(21)28)20-14-19(25-26(20)17-7-2-1-3-8-17)18-12-16-6-4-5-9-23(16)30-24(18)29/h1-13,20,27-28H,14H2
InChIKeyHROSMEJLZZYDJV-UHFFFAOYSA-N
XLogP4.56
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(5-(4-Methoxy-phenyl)-3-phenyl-4,5-dihydro-pyrazol-1-YL)-benzoic acid
CID 5181298
2-[4-(2,5-Diphenyl-3,4-dihydropyrazol-3-yl)-2-methoxyphenoxy]acetic acid
CID 4425194
4-[3-(3,4-Dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 4611621
4-[(4-hydroxy-3-methoxyphenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692791
3-[5-(4-ethoxy-3-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-4-hydroxy-2H-chromen-2-one
CID 135460517
4-[5-(2-Hydroxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164615381
4-[5-(2-Methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 66548445
4-[5-(3,4-Dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 68292453
4-[5-(3-Methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 68293474
3-(2,3-Diphenyl-3,4-dihydropyrazol-5-yl)-7-hydroxychromen-2-one
CID 141487167
3-(1,5-diphenyl-4,5-dihydro-1H-pyrazol-3-yl)-2H-chromen-2-one
CID 3949834
3-[3-(4-Methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 11646919

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The IUPAC name of 3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one (CID 73355346) is 3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one.
What is the SMILES notation for 3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The canonical SMILES for 3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one is O=c1oc2ccccc2cc1C1=NN(c2ccccc2)C(c2ccc(O)c(O)c2)C1.
What is the InChIKey of 3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
The InChIKey is HROSMEJLZZYDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c27-21-11-10-15(13-22(21)28)20-14-19(25-26(20)17-7-2-1-3-8-17)18-12-16-6-4-5-9-23(16)30-24(18)29/h1-13,20,27-28H,14H2.
What are the key properties of 3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one?
3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one has a molecular weight of 398.42 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one is sourced from PubChem (CID 73355346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).